2-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 572551
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN(C)C)C
• InChI: InChI=1S/C17H25N3O/c1-6-15-12(3)14-8-11(2)7-13(17(14)19-15)9-18-16(21)10-20(4)5/h7-8,19H,6,9-10H2,1-5H3,(H,18,21)
• InChIKey: GCUJLXVFNPVELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: N~1~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.916101
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6644558
• LogD (pH = 7.4): 2.302302
• Log P: 2.6570477
• 摩尔折射率: 88.2468 cm^3
• 极化性: 34.639084 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.76
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5